Information card for entry 1569871

Structure parameters

• Formula: C45 H62 B O P
• Calculated formula: C45 H62 B O P
• Title of publication: Accessing unusual heterocycles: ring expansion of benzoborirenes by formal cycloaddition reactions.
• Authors of publication: Sindlinger, Marvin; Ströbele, Markus; Grunenberg, Jörg; Bettinger, Holger F.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 38
• Pages of publication: 10478 - 10487
• a: 9.3698 ± 0.0001 Å
• b: 42.8233 ± 0.0003 Å
• c: 10.2352 ± 0.0001 Å
• α: 90°
• β: 103.371 ± 0.001°
• γ: 90°
• Cell volume: 3995.51 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No